(3R,4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 576352
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(N2C[C@H]([C@H](N3CCOCC3)CC2)O)cc(nc1c1ccccc1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-15-13-19(22-20(21-15)16-5-3-2-4-6-16)24-8-7-17(18(25)14-24)23-9-11-26-12-10-23/h2-6,13,17-18,25H,7-12,14H2,1H3/t17-,18-/m1/s1
• InChIKey: ZPNVEGPOUFTKBC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(6-methyl-2-phenyl-4-pyrimidinyl)-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19588056
• LogD (pH = 7.4): 2.2888775
• Log P: 2.4648511
• 摩尔折射率: 113.0897 cm^3
• 极化性: 39.665962 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.72
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3